4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

C16H20F3N3O3S — CID 17378927

IUPAC4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C16H20F3N3O3S/c1-3-25-13-5-7-14(8-6-13)26(23,24)20-9-4-10-22-12(2)11-15(21-22)16(17,18)19/h5-8,11,20H,3-4,9-10H2,1-2H3
InChIKeyYEJOBQWLUNDGFM-UHFFFAOYSA-N
MW391.42 g/mol
LogP2.98
Rot. Bonds8

About 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide

4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (PubChem CID 17378927) has the molecular formula C16H20F3N3O3S and a molecular weight of 391.42 g/mol. Its IUPAC name is 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
PubChem CID17378927
Molecular FormulaC16H20F3N3O3S
Molecular Weight391.42 g/mol
Exact Mass391.12
IUPAC Name4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C)cc1
InChIInChI=1S/C16H20F3N3O3S/c1-3-25-13-5-7-14(8-6-13)26(23,24)20-9-4-10-22-12(2)11-15(21-22)16(17,18)19/h5-8,11,20H,3-4,9-10H2,1-2H3
InChIKeyYEJOBQWLUNDGFM-UHFFFAOYSA-N
XLogP2.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The IUPAC name of 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide (CID 17378927) is 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide.
What is the SMILES notation for 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The canonical SMILES for 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCCn2nc(C(F)(F)F)cc2C)cc1.
What is the InChIKey of 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
The InChIKey is YEJOBQWLUNDGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3S/c1-3-25-13-5-7-14(8-6-13)26(23,24)20-9-4-10-22-12(2)11-15(21-22)16(17,18)19/h5-8,11,20H,3-4,9-10H2,1-2H3.
What are the key properties of 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide?
4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide has a molecular weight of 391.42 g/mol, XLogP of 2.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]benzenesulfonamide is sourced from PubChem (CID 17378927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).